A modified embedded atom method for the corundum and the bixbyite forms of alumina: Bulk and surface studies

We report an atomistic simulation study of alumina in different solid phases: the corundum and the bixbyite ones. By means of the modified embedded atom method, we show that the structural properties of bulk alumina are well reproduced compared with experimental investigations. The equilibrium energy of the bixbyite structure is found to be in the same range as the one of the corundum phase. In addition, the surface energy is also investigated for αα-alumina (0 0 0 1) with both aluminum and oxygen terminations.